4349-0063 Screening compound: 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid

4349-0063 Screening compound: 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid
4349-0063 Screening compound: 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4349-0063
2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4349-0063

Molecular Formula

C11H19NO2S2 (C11 H19 NO2 S2)

Compound Name

2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid

IUPAC name

2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid

SMILES

CC(C)(C(O)=O)SC(N1CCCCCC1)=S

InChI

InChI=1S/C11H19NO2S2/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,13,14)

InChI Key

QFCXAXDOANVCCO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00784831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

261.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.003

Distribution Coefficient, logD

0.895

Water Solubility, LogSw

-2.87

Polar Surface Area

32.069

Acid Dissociation Constant (pKa)

5.30

Base Dissociation Constant (pKb)

4.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

81.80

4349-0063 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4349-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4349-0063?
Check Price and Availability of 4349-0063, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4349-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4349-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4349-0063
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4349-0063 available by request